6-amino-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-1-piperazin-1-ylhexan-1-one

C17H33N7O — CID 126547396

IUPAC6-amino-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-1-piperazin-1-ylhexan-1-one
SMILESCC[C@H](C)[C@H](N)c1cn(C(CCCCN)C(=O)N2CCNCC2)nn1
InChIInChI=1S/C17H33N7O/c1-3-13(2)16(19)14-12-24(22-21-14)15(6-4-5-7-18)17(25)23-10-8-20-9-11-23/h12-13,15-16,20H,3-11,18-19H2,1-2H3/t13-,15?,16-/m0/s1
InChIKeyOXVNZDVIEJEMHM-VFDRBLODSA-N
MW351.50 g/mol
LogP0.43
Rot. Bonds9

About 6-amino-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-1-piperazin-1-ylhexan-1-one

6-amino-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-1-piperazin-1-ylhexan-1-one (PubChem CID 126547396) has the molecular formula C17H33N7O and a molecular weight of 351.50 g/mol. Its IUPAC name is 6-amino-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-1-piperazin-1-ylhexan-1-one.

Molecular Properties

Compound Name6-amino-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-1-piperazin-1-ylhexan-1-one
PubChem CID126547396
Molecular FormulaC17H33N7O
Molecular Weight351.50 g/mol
Exact Mass351.27
IUPAC Name6-amino-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-1-piperazin-1-ylhexan-1-one
SMILESCC[C@H](C)[C@H](N)c1cn(C(CCCCN)C(=O)N2CCNCC2)nn1
InChIInChI=1S/C17H33N7O/c1-3-13(2)16(19)14-12-24(22-21-14)15(6-4-5-7-18)17(25)23-10-8-20-9-11-23/h12-13,15-16,20H,3-11,18-19H2,1-2H3/t13-,15?,16-/m0/s1
InChIKeyOXVNZDVIEJEMHM-VFDRBLODSA-N
XLogP0.43
TPSA115.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-amino-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-1-piperazin-1-ylhexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-5-[4-[4-[4-[(2S)-6-amino-2-[4-(1-amino-3-methylbutyl)triazol-1-yl]hexanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-4-[4-[(2R)-1-amino-2-methylbutyl]triazol-1-yl]-5-oxopentanoic acid chloride
CID 53313081
2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one
CID 126547394
(3S)-2-[4-(4-aminobutyl)triazol-1-yl]-3-hydroxy-1-piperazin-1-ylbutan-1-one
CID 126547383
(2S)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one chloride
CID 53312829
(2S)-6-amino-2-[4-[(1R)-1-amino-2-hydroxyethyl]triazol-1-yl]-1-[4-[4-[4-[(2S,3S)-2-[4-[(1R)-1-amino-2-hydroxyethyl]triazol-1-yl]-3-methylpentanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]hexan-1-one
CID 42600946
2-(5-methyltriazol-1-yl)-1-piperazin-1-ylbutan-1-one
CID 82510917
(4S)-4-[4-(5-aminopentyl)triazol-1-yl]-5-oxo-5-[(11-oxo-11-piperazin-1-ylundecyl)amino]pentanoic acid
CID 24978579
6-amino-2-[4-(1-amino-2-hydroxyethyl)triazol-1-yl]-1-[4-[4-methoxy-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]hexan-1-one
CID 73319498
4-amino-1-(1,4-diazepan-1-yl)-2-methylbutan-1-one
CID 80542520
(2S)-4-amino-2-[4-[6-[1-[(2S)-5-amino-1,5-dioxo-1-piperazin-1-ylpentan-2-yl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-4-oxobutanoic acid
CID 126547107
1-piperazin-1-yl-2-(1,2,4-triazol-1-yl)butan-1-one
CID 82509579
(2S)-2-amino-1-piperazin-1-ylpentan-1-one
CID 93255588

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-1-piperazin-1-ylhexan-1-one?
The IUPAC name of 6-amino-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-1-piperazin-1-ylhexan-1-one (CID 126547396) is 6-amino-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-1-piperazin-1-ylhexan-1-one.
What is the SMILES notation for 6-amino-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-1-piperazin-1-ylhexan-1-one?
The canonical SMILES for 6-amino-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-1-piperazin-1-ylhexan-1-one is CC[C@H](C)[C@H](N)c1cn(C(CCCCN)C(=O)N2CCNCC2)nn1.
What is the InChIKey of 6-amino-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-1-piperazin-1-ylhexan-1-one?
The InChIKey is OXVNZDVIEJEMHM-VFDRBLODSA-N. The full InChI is InChI=1S/C17H33N7O/c1-3-13(2)16(19)14-12-24(22-21-14)15(6-4-5-7-18)17(25)23-10-8-20-9-11-23/h12-13,15-16,20H,3-11,18-19H2,1-2H3/t13-,15?,16-/m0/s1.
What are the key properties of 6-amino-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-1-piperazin-1-ylhexan-1-one?
6-amino-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-1-piperazin-1-ylhexan-1-one has a molecular weight of 351.50 g/mol, XLogP of 0.43, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-1-piperazin-1-ylhexan-1-one is sourced from PubChem (CID 126547396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).